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Ab Initio Chemical Safety Assessment Ab initio chemical safety assessment : A workflow based on exposure considerations and non-animal methods Elisabet Berggren, Andrew White, Gladys Ouedraogo, Alicia Paini, Andrea-Nicole Richarz, Frédéric Y. Bois, Thomas Exner, Sofia Batista Leite, L. van Grunsven, Andrew P. Worth, et al. To cite this version: Elisabet Berggren, Andrew White, Gladys Ouedraogo, Alicia Paini, Andrea-Nicole Richarz, et al.. Ab initio chemical safety assessment : A workflow based on exposure considerations and non-animal meth- ods. Computational Toxicology, 2017, 4, pp.31-44. 10.1016/j.comtox.2017.10.001. ineris-01863939 HAL Id: ineris-01863939 https://hal-ineris.archives-ouvertes.fr/ineris-01863939 Submitted on 29 Aug 2018 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Computational Toxicology 4 (2017) 31–44 Contents lists available at ScienceDirect Computational Toxicology journal homepage: www.elsevier.com/locate/comtox Ab initio chemical safety assessment: A workflow based on exposure MARK considerations and non-animal methods ⁎ Elisabet Berggrena, , Andrew Whiteb, Gladys Ouedraogoc, Alicia Painia, Andrea-Nicole Richarza, Frederic Y. Boisd, Thomas Exnere,Sofia Leitef, Leo A. van Grunsvenf, Andrew Wortha, Catherine Mahonyg a Chemical Safety and Alternative Methods Unit, & EURL ECVAM, Directorate F – Health, Consumers and Reference Materials, Joint Research Centre, European Commission, Ispra, Italy b Unilever PLC, Bedford, United Kingdom c L’Oreal Research & Innovation, Aulnay sous bois, France d INERIS, Verneuil-en-Halatte, France e Douglas Connect, Basel, Switzerland f Liver Cell Biology Laboratory, Vrije Universiteit Brussel, Brussels, Belgium g Procter & Gamble, Egham, United Kingdom ARTICLE INFO ABSTRACT Keywords: We describe and illustrate a workflow for chemical safety assessment that completely avoids animal testing. The Ab initio workflow, which was developed within the SEURAT-1 initiative, is designed to be applicable to cosmetic in- Safety assessment gredients as well as to other types of chemicals, e.g. active ingredients in plant protection products, biocides or Alternative method pharmaceuticals. The aim of this work was to develop a workflow to assess chemical safety without relying on SEURAT-1 any animal testing, but instead constructing a hypothesis based on existing data, in silico modelling, biokinetic In vitro considerations and then by targeted non-animal testing. For illustrative purposes, we consider a hypothetical In silico new ingredient x as a new component in a body lotion formulation. The workflow is divided into tiers in which points of departure are established through in vitro testing and in silico prediction, as the basis for estimating a safe external dose in a repeated use scenario. The workflow includes a series of possible exit (decision) points, with increasing levels of confidence, based on the sequential application of the Threshold of Toxicological (TTC) approach, read-across, followed by an “ab initio” assessment, in which chemical safety is determined entirely by new in vitro testing and in vitro to in vivo extrapolation by means of mathematical modelling. We believe that this workflow could be applied as a tool to inform targeted and toxicologically relevant in vitro testing, where ne- cessary, and to gain confidence in safety decision making without the need for animal testing. Introduction Toxicity Testing in the 21st century: A Vision and a Strategy [68]. SEURAT- 1 was planned to be a first step to address the long term strategic target, Within the European Union (EU) innovations in the safety assess- focusing on the replacement of animal testing in chemical assessment ment of chemicals are required to support the EU policy to protect la- for repeated dose systemic toxicity. Six research projects and a co- boratory animals [30] and to provide new regulatory acceptable as- ordination action contributed to the initiative, and combined the re- sessment approaches, especially after the full implementation of the EU search efforts of over 70 European universities, public research in- Cosmetics Regulation [18]. Therefore the European Commission, stitutes, and companies. The SEURAT-1 strategy [94] adopts a within the frame of the FP7 Health Programme (https://ec.europa.eu/ toxicological mode-of-action MoA) framework to describe how any research/fp7/), together with Cosmetics Europe (https://www. substance may adversely affect human health [3,8,56] and uses this cosmeticseurope.eu/) co-financed the research initiative “Safety Eva- knowledge to develop complementary theoretical, computational (in luation Ultimately Replacing Animal Testing (SEURAT)” (http://www. silico), and experimental (in vitro) models that enable prediction of seurat-1.eu) in a public–private partnership [35]. The initiative was quantitative points of departure, needed for safety assessments [84]. strongly inspired by the U.S. National Research Council report entitled The research initiative aimed to prove this concept on three levels ⁎ Corresponding author. E-mail address: [email protected] (E. Berggren). http://dx.doi.org/10.1016/j.comtox.2017.10.001 Received 30 May 2017; Received in revised form 9 October 2017; Accepted 10 October 2017 Available online 12 October 2017 2468-1113/ © 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/BY/4.0/). E. Berggren et al. Computational Toxicology 4 (2017) 31–44 [94,95]: (1) theoretical descriptions of adverse outcome pathways synthesized or extracted from natural source for the very first time or an (AOP) based on existing knowledge, (2) toxicity prediction based on existing challenged ingredient. The workflow could also be applicable hypothesis-driven testing employing in vitro and in silico methods, and to an already manufactured substance with a new intended use re- (3) safety assessment applying existing information strengthened with sulting in higher exposures that extends beyond previous assessments. selected data generated from alternative methods suitable for reg- The workflow starts from the same considerations regardless of the type ulatory use. of safety assessment. The starting point is Tier 0 where the exposure SEURAT-1 undertook the “ab initio” case study by applying scenario and chemical identity are defined. This initial tier includes exit SEURAT-1 methods and approaches, as well as results from already points where the TTC approach or a read-across assessment based on existing alternative testing, e.g. ToxCast [29]. The aim was to develop a chemical similarity could be applied. In cases where neither of these structured risk assessment workflow for repeated dose toxicity, with the approaches is considered to be adequate, it is necessary to proceed with goal of predicting a no-adverse effect level of a cosmetic relevant in- applying the workflow. In the following steps, high throughput or high gredient, assuming a certain exposure scenario. Within the context of content data from alternative methods are collected under Tier 1 to this workflow, the Threshold of Toxicological Concern (TTC) approach, better understand possible MoA, while Tier 2 is targeted testing based evaluated by the COSMOS project (http://www.cosmostox.eu/; on the hypothesis(es) set up under Tier 1. [98,99]) and refined for dermal exposure [97], was applied to support a To illustrate this workflow a case study with a hypothetical ex- low exposure scenario. In addition, read-across was incorporated to posure scenario was created for the substance x: a new ingredient in- strengthen the non-animal evidence with structurally similar substances troduced in a body lotion formulation, which is applied twice per day and make biological links to higher order outcomes [3,8]. The appli- on skin (overall body surface). cation of the TTC approach and read-across was followed by a so-called “ab initio assessment”, meaning that the safety evaluation was carried A workflow for chemical safety assessment with non-animal out on the basis of hypothesis-driven in vitro testing combined with in methods vitro to in vivo extrapolation by computational modelling. While it was not considered realistic to fully complete such a risk assessment for a We here outline a general workflow for chemical safety assessment chosen substance within SEURAT-1, the case study is the basis for an (Fig. 1), based on the SEURAT-1 conceptual framework, but further integrated assessment that relies only on alternative methods. It elaborated, aiming to provide an tool to guide the assessor through the showcases the feasibility of carrying out such an assessment, but also different steps to be considered and enable decision making. Ab initio illustrates uncertainties and knowledge gaps. These learnings will assist means ‘from the beginning’; in the context of this workflow, ab initio in shaping a more focused strategy to advance alternative safety as- assessment refers to the hypothesis-driven generation of new in vitro sessment approaches. data and data interpretation (in vitro to in vivo extrapolation)
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